GENERAL INFO

Title: Carbosulfan_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386199
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C20H32N2O3S
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 N5 1.643304
S1 N6 1.728499
O2 C7 1.466187
O2 C10 1.339820
O3 C23 1.348450
O3 C14 1.377958
O4 C23 1.211104
N5 C18 1.458582
N5 C17 1.458124
N6 C26 1.458116
N6 C23 1.354090
C7 C11 1.516395
C7 C12 1.513859
C7 C8 1.550232
C8 C9 1.497737
C8 H27 1.091387
C8 H28 1.092806
C9 C10 1.383377
C9 C13 1.383282
C10 C14 1.383439
C11 H31 1.091527
C11 H29 1.091081
C11 H30 1.090445
C12 H32 1.090388
C12 H34 1.090700
C12 H33 1.091777
C13 H35 1.082467
C13 C15 1.393088
C14 C16 1.385031
C15 H36 1.081413
C15 C16 1.390790
C16 H37 1.082537
C17 C19 1.525313
C17 H39 1.093875
C17 H38 1.089228
C18 H40 1.090865
C18 H41 1.095873
C18 C20 1.523545
C19 H43 1.094443
C19 H42 1.094472
C19 C21 1.522249
C20 H44 1.094924
C20 H45 1.094570
C20 C22 1.521005
C21 C24 1.521527
C21 H47 1.094411
C21 H46 1.094106
C22 H48 1.094113
C22 C25 1.521252
C22 H49 1.093292
C24 H51 1.090800
C24 H50 1.091623
C24 H52 1.091560
C25 H55 1.091818
C25 H54 1.090862
C25 H53 1.091929
C26 H56 1.089794
C26 H58 1.089342
C26 H57 1.085873

Solvation input

CPCM Dielectric -0.03287273Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1514.90876239 Eh
Nuclear Repulsion 2834.64095356 Eh
Electronic Energy -4349.54971596 Eh
One Electron Energy -7708.67639010 Eh
Two Electron Energy 3359.12667415 Eh
Potential Energy -3024.00982334 Eh
Kinetic Energy 1509.10106095 Eh
Virial Ratio 2.00384845
Dispersion correction -0.035783884 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.34860 11.06573 -0.28287
y -0.91569 -0.06658 -0.98227
z -31.71664 29.52277 -2.19387
μ [Debye] 6.15196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1514.90876239 Eh
Final Single Point Energy -1514.94454628
CPCM Dielectric -0.03287273 Eh
Nuclear Repulsion 2834.64095356 Eh
Dispersion correction -0.035783884 Eh

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